bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate

C34H72N6S2 — CID 54762057

IUPACbis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[S-]c1nnc([S-])nn1
InChIInChI=1S/2C16H36N.C2H2N4S2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-3-5-2(8)6-4-1/h2*5-16H2,1-4H3;(H,3,4,7)(H,5,6,8)/q2*+1;/p-2
InChIKeyCJDWFWDYKQQXHE-UHFFFAOYSA-L
MW629.13 g/mol
LogP9.09
Rot. Bonds24

About bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate

bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate (PubChem CID 54762057) has the molecular formula C34H72N6S2 and a molecular weight of 629.13 g/mol. Its IUPAC name is bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate.

Molecular Properties

Compound Namebis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate
PubChem CID54762057
Molecular FormulaC34H72N6S2
Molecular Weight629.13 g/mol
Exact Mass628.53
IUPAC Namebis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[S-]c1nnc([S-])nn1
InChIInChI=1S/2C16H36N.C2H2N4S2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-3-5-2(8)6-4-1/h2*5-16H2,1-4H3;(H,3,4,7)(H,5,6,8)/q2*+1;/p-2
InChIKeyCJDWFWDYKQQXHE-UHFFFAOYSA-L
XLogP9.09
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tetrabutylazanium;trimethyl(sulfido)silane
CID 88876786
tetrabutylazanium;pentahydrate
CID 173386676
tetrabutylazanium hydroxide
CID 2723671
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937
tributyl(triacontyl)azanium
CID 153322884
tributyl(hexadecyl)azanium
CID 3083031
tetrabutylazanium;fluoride;dihydrate
CID 22343550
hydron;tetrabutylazanium;diiodide
CID 173281455
dibutyl(diheptyl)azanium
CID 87534229
potassium;tetrabutylazanium;diiodide
CID 144841578
tetrabutylazanium;chloride;hydrobromide
CID 160850218

Frequently Asked Questions

What is the IUPAC name of bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate?
The IUPAC name of bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate (CID 54762057) is bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate.
What is the SMILES notation for bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate?
The canonical SMILES for bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[S-]c1nnc([S-])nn1.
What is the InChIKey of bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate?
The InChIKey is CJDWFWDYKQQXHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.C2H2N4S2/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-3-5-2(8)6-4-1/h2*5-16H2,1-4H3;(H,3,4,7)(H,5,6,8)/q2*+1;/p-2.
What are the key properties of bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate?
bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate has a molecular weight of 629.13 g/mol, XLogP of 9.09, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate is sourced from PubChem (CID 54762057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).